About 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (PubChem CID 18410210) has the molecular formula C30H29FN4O2
and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.
Molecular Properties
| Compound Name | 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide |
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| PubChem CID | 18410210 |
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| Molecular Formula | C30H29FN4O2 |
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| Molecular Weight | 496.59 g/mol |
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| Exact Mass | 496.23 |
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| IUPAC Name | 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide |
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| SMILES | COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(F)cc2)cc1-c1cccc2ccccc12 |
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| InChI | InChI=1S/C30H29FN4O2/c1-33(14-15-37-2)30(36)29-20-34(19-28(29)27-9-5-7-23-6-3-4-8-26(23)27)18-25-16-32-21-35(25)17-22-10-12-24(31)13-11-22/h3-13,16,19-21H,14-15,17-18H2,1-2H3 |
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| InChIKey | IXRQDRMPCHGWGK-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 52.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.59 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (CID 18410210) is 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(F)cc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The InChIKey is IXRQDRMPCHGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-33(14-15-37-2)30(36)29-20-34(19-28(29)27-9-5-7-23-6-3-4-8-26(23)27)18-25-16-32-21-35(25)17-22-10-12-24(31)13-11-22/h3-13,16,19-21H,14-15,17-18H2,1-2H3.
What are the key properties of 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 18410210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).